Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications

The crystal structure of LiZnP3O9 belongs to the Orthorhombic space group P212121, The distorted [ZnO6] and [LiO6] octahedra are combined with infinite [PO3]∞ chains resulting in the final framework structure. This is the first case in Li2O-ZnO-P2O5 ternary system consisting the [PO3]∞ chains, the [LiO6] and [ZnO6] octahedra. The Zn-O and P-O groups make the most contribution to the SHG effect based on theoretical calculation.361